CID 44479476

Itralamide b

Structural Information

Molecular Formula
C38H58Cl2N6O8
SMILES
C[C@@H]1[C@@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC2=CC=CC=C2)C)C)C)C(C)C)C)C)N(C)C(=O)CC(C)C(Cl)Cl
InChI
InChI=1S/C38H58Cl2N6O8/c1-20(2)29-36(51)44(10)24(7)35(50)45(11)27(19-26-16-14-13-15-17-26)34(49)42-30(21(3)4)38(53)54-25(8)31(37(52)43(9)23(6)33(48)41-29)46(12)28(47)18-22(5)32(39)40/h13-17,20-25,27,29-32H,18-19H2,1-12H3,(H,41,48)(H,42,49)/t22?,23-,24-,25+,27+,29+,30-,31-/m0/s1
InChIKey
SZZBMDKRUBNFQR-ONAOHADISA-N
Compound name
N-[(3S,6R,9S,12R,15S,18S,19R)-6-benzyl-7,9,10,15,16,19-hexamethyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-4,4-dichloro-N,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

796.3693 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.37658 264.5
[M+Na]+ 819.35852 268.9
[M-H]- 795.36202 258.8
[M+NH4]+ 814.40312 263.6
[M+K]+ 835.33246 242.5
[M+H-H2O]+ 779.36656 239.7
[M+HCOO]- 841.36750 264.9
[M+CH3COO]- 855.38315 296.9
[M+Na-2H]- 817.34397 279.4
[M]+ 796.36875 280.5
[M]- 796.36985 280.5
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