CID 3085083

Cerexin a

Structural Information

Molecular Formula
C63H103N15O19
SMILES
CC[C@@H](C)C(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CO)NC(=O)C([C@@H](C)O)NC(=O)C(CC(CCN)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CC(=O)N)NC(=O)CC(CCCCCC(C)C)O
InChI
InChI=1S/C63H103N15O19/c1-10-33(8)52(63(96)97)77-56(89)40(22-35-28-68-39-19-15-14-18-38(35)39)70-59(92)45(29-79)74-62(95)53(34(9)80)78-57(90)41(23-37(82)20-21-64)71-54(87)43(26-47(66)84)72-55(88)44(27-48(67)85)73-60(93)50(31(4)5)76-61(94)51(32(6)7)75-58(91)42(25-46(65)83)69-49(86)24-36(81)17-13-11-12-16-30(2)3/h14-15,18-19,28,30-34,36-37,40-45,50-53,68,79-82H,10-13,16-17,20-27,29,64H2,1-9H3,(H2,65,83)(H2,66,84)(H2,67,85)(H,69,86)(H,70,92)(H,71,87)(H,72,88)(H,73,93)(H,74,95)(H,75,91)(H,76,94)(H,77,89)(H,78,90)(H,96,97)/t33-,34-,36?,37?,40?,41?,42?,43?,44?,45?,50?,51?,52?,53?/m1/s1
InChIKey
FJMFWIVNMAFUOP-MEIKFJLBSA-N
Compound name
(3R)-2-[[2-[[2-[[(3R)-2-[[6-amino-2-[[4-amino-2-[[4-amino-2-[[2-[[2-[[4-amino-2-[(3-hydroxy-9-methyldecanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxyhexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

53
Patents

1373.7555 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1374.7628 385.1
[M+Na]+ 1396.7447 367.5
[M-H]- 1372.7482 393.9
[M+NH4]+ 1391.7893 380.7
[M+K]+ 1412.7187 370.9
[M+H-H2O]+ 1356.7528 354.3
[M+HCOO]- 1418.7537 377.5
[M+CH3COO]- 1432.7694 376.5
[M+Na-2H]- 1394.7302 424.2
[M]+ 1373.7550 390.6
[M]- 1373.7560 390.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe