CID 14752804

[d-asp3,admadda5]mc-lr

Structural Information

Molecular Formula
C49H72N10O13
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C
InChI
InChI=1S/C49H72N10O13/c1-26(2)22-37-46(67)58-38(48(70)71)25-40(61)54-35(16-13-21-52-49(50)51)45(66)55-34(18-17-27(3)23-28(4)39(72-32(8)60)24-33-14-11-10-12-15-33)29(5)42(63)56-36(47(68)69)19-20-41(62)59(9)31(7)44(65)53-30(6)43(64)57-37/h10-12,14-15,17-18,23,26,28-30,34-39H,7,13,16,19-22,24-25H2,1-6,8-9H3,(H,53,65)(H,54,61)(H,55,66)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,27-23+/t28-,29-,30+,34-,35-,36+,37-,38+,39-/m0/s1
InChIKey
PLFFZWBHDRTEHV-VLVYYTPOSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1008.528 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.5353 310.1
[M+Na]+ 1031.5172 308.0
[M-H]- 1007.5207 301.3
[M+NH4]+ 1026.5618 305.5
[M+K]+ 1047.4912 284.8
[M+H-H2O]+ 991.52526 275.4
[M+HCOO]- 1053.5262 305.4
[M+CH3COO]- 1067.5419 307.5
[M+Na-2H]- 1029.5027 320.5
[M]+ 1008.5275 319.8
[M]- 1008.5285 319.8
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

No patent data available for this compound.