CID 11994813

Trungapeptin a

Structural Information

Molecular Formula
C40H58N4O8
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC3=CC=CC=C3)C(C)C)C)C(C)C)C)CCCC#C
InChI
InChI=1S/C40H58N4O8/c1-10-12-14-21-30-27(8)35(45)41-32(24(3)4)38(48)43(9)34(25(5)6)40(50)52-31(23-28-18-15-13-16-19-28)37(47)44-22-17-20-29(44)36(46)42-33(26(7)11-2)39(49)51-30/h1,13,15-16,18-19,24-27,29-34H,11-12,14,17,20-23H2,2-9H3,(H,41,45)(H,42,46)/t26-,27-,29-,30+,31-,32-,33-,34-/m0/s1
InChIKey
ZSVZJFSZXRBSGU-URWRVPRISA-N
Compound name
(3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12-dimethyl-13-pent-4-ynyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

722.4255 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.43278 261.4
[M+Na]+ 745.41472 264.0
[M-H]- 721.41822 258.2
[M+NH4]+ 740.45932 250.0
[M+K]+ 761.38866 258.2
[M+H-H2O]+ 705.42276 250.5
[M+HCOO]- 767.42370 252.1
[M+CH3COO]- 781.43935 278.6
[M+Na-2H]- 743.40017 242.5
[M]+ 722.42495 251.0
[M]- 722.42605 251.0
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